data_G40 # _chem_comp.id G40 _chem_comp.name "METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H53 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-17 _chem_comp.pdbx_modified_date 2011-12-02 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 707.922 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G40 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2XYF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal G40 C1 C1 C 0 1 N N R 11.958 24.270 4.581 -3.034 0.929 0.104 C1 G40 1 G40 C2 C2 C 0 1 N N N 10.774 24.238 5.601 -4.440 1.301 -0.292 C2 G40 2 G40 O3 O3 O 0 1 N N N 10.490 23.232 6.255 -4.681 2.419 -0.696 O3 G40 3 G40 N4 N4 N 0 1 N N N 10.073 25.390 5.672 -5.430 0.391 -0.199 N4 G40 4 G40 C5 C5 C 0 1 N N S 8.820 25.753 6.512 -6.796 0.752 -0.583 C5 G40 5 G40 C6 C6 C 0 1 N N N 9.031 26.313 8.055 -6.967 0.566 -2.092 C6 G40 6 G40 C7 C7 C 0 1 N N N 7.668 26.627 8.767 -6.763 -0.907 -2.451 C7 G40 7 G40 C8 C8 C 0 1 N N N 9.838 27.618 8.101 -8.376 1.001 -2.503 C8 G40 8 G40 C9 C9 C 0 1 N N N 5.706 26.864 4.711 -10.000 -0.578 1.033 C9 G40 9 G40 N10 N10 N 0 1 N N N 6.788 26.239 5.479 -9.070 0.228 0.238 N10 G40 10 G40 C11 C11 C 0 1 N N N 8.045 26.737 5.661 -7.774 -0.132 0.146 C11 G40 11 G40 O12 O12 O 0 1 N N N 8.453 27.802 5.194 -7.396 -1.168 0.650 O12 G40 12 G40 C13 C13 C 0 1 N N N 9.802 25.311 8.922 -5.935 1.419 -2.832 C13 G40 13 G40 C15 C15 C 0 1 N N N 11.428 23.603 3.236 -2.863 1.115 1.612 C15 G40 14 G40 C16 C16 C 0 1 Y N N 10.048 24.143 2.725 -3.887 0.282 2.341 C16 G40 15 G40 C17 C17 C 0 1 Y N N 8.870 23.274 2.849 -3.614 -1.038 2.645 C17 G40 16 G40 C18 C18 C 0 1 Y N N 7.572 23.737 2.402 -4.553 -1.802 3.313 C18 G40 17 G40 C19 C19 C 0 1 Y N N 7.430 25.067 1.827 -5.765 -1.245 3.676 C19 G40 18 G40 C20 C20 C 0 1 Y N N 8.588 25.933 1.699 -6.037 0.076 3.373 C20 G40 19 G40 C21 C21 C 0 1 Y N N 9.890 25.470 2.147 -5.097 0.840 2.709 C21 G40 20 G40 O22 O22 O 0 1 N N N 12.334 25.613 4.270 -2.789 -0.437 -0.239 O22 G40 21 G40 C23 C23 C 0 1 N N N 13.313 23.636 4.997 -2.041 1.827 -0.637 C23 G40 22 G40 C24 C24 C 0 1 N N N 13.859 24.042 6.394 -0.614 1.452 -0.232 C24 G40 23 G40 C25 C25 C 0 1 N N N 15.325 23.692 6.587 0.373 2.415 -0.893 C25 G40 24 G40 N26 N26 N 0 1 N N N 15.457 22.373 7.116 1.747 1.985 -0.600 N26 G40 25 G40 C27 C27 C 0 1 N N N 16.385 22.378 8.236 2.721 2.980 -1.070 C27 G40 26 G40 C28 C28 C 0 1 Y N N 16.595 21.042 8.950 4.106 2.565 -0.645 C28 G40 27 G40 C29 C29 C 0 1 Y N N 15.427 20.283 9.363 4.871 1.764 -1.474 C29 G40 28 G40 C30 C30 C 0 1 Y N N 15.593 19.025 10.033 6.140 1.382 -1.090 C30 G40 29 G40 C31 C31 C 0 1 Y N N 16.930 18.507 10.302 6.651 1.804 0.135 C31 G40 30 G40 C32 C32 C 0 1 Y N N 18.111 19.265 9.887 5.877 2.611 0.967 C32 G40 31 G40 C33 C33 C 0 1 Y N N 17.937 20.546 9.202 4.611 2.992 0.570 C33 G40 32 G40 C35 C35 C 0 1 N N N 15.321 18.910 3.406 1.066 -2.283 -1.233 C35 G40 33 G40 C36 C36 C 0 1 N N N 19.912 17.681 6.760 5.273 -5.472 -0.086 C36 G40 34 G40 O37 O37 O 0 1 N N N 18.523 18.005 6.608 4.524 -4.355 0.460 O37 G40 35 G40 C38 C38 C 0 1 N N N 18.138 18.959 5.636 3.865 -3.573 -0.417 C38 G40 36 G40 O39 O39 O 0 1 N N N 18.923 19.707 5.059 3.916 -3.818 -1.606 O39 G40 37 G40 N40 N40 N 0 1 N N N 16.817 18.894 5.474 3.151 -2.519 0.024 N40 G40 38 G40 C41 C41 C 0 1 N N S 16.037 19.740 4.537 2.435 -1.669 -0.930 C41 G40 39 G40 C42 C42 C 0 1 N N N 15.297 20.544 5.609 2.249 -0.296 -0.338 C42 G40 40 G40 N43 N43 N 0 1 N N N 15.971 21.577 6.155 2.001 0.757 -1.142 N43 G40 41 G40 O44 O44 O 0 1 N N N 14.134 20.240 5.948 2.322 -0.138 0.863 O44 G40 42 G40 C45 C45 C 0 1 N N N 16.392 18.254 2.525 0.205 -2.257 0.031 C45 G40 43 G40 C46 C46 C 0 1 N N N 14.510 19.777 2.466 0.379 -1.476 -2.336 C46 G40 44 G40 C47 C47 C 0 1 N N N 14.477 17.772 3.970 1.248 -3.729 -1.698 C47 G40 45 G40 S54 S54 S 0 1 Y N N 16.344 14.834 12.085 10.338 0.354 0.620 S54 G40 46 G40 C55 C55 C 0 1 Y N N 15.923 16.306 11.187 8.808 0.619 -0.206 C55 G40 47 G40 C56 C56 C 0 1 Y N N 17.029 17.212 11.010 8.015 1.396 0.554 C56 G40 48 G40 C57 C57 C 0 1 Y N N 18.233 16.690 11.621 8.580 1.786 1.767 C57 G40 49 G40 C58 C58 C 0 1 Y N N 18.020 15.429 12.232 9.812 1.331 1.983 C58 G40 50 G40 H151 H151 H 0 0 N N N 12.174 23.798 2.451 -1.862 0.799 1.906 H151 G40 51 G40 H152 H152 H 0 0 N N N 11.280 22.536 3.457 -3.002 2.165 1.867 H152 G40 52 G40 H22 H22 H 0 1 N N N 12.417 26.113 5.073 -2.880 -0.628 -1.183 H22 G40 53 G40 H231 H231 H 0 0 N N N 13.175 22.545 5.004 -2.161 1.692 -1.712 H231 G40 54 G40 H232 H232 H 0 0 N N N 14.051 24.004 4.269 -2.231 2.868 -0.378 H232 G40 55 G40 H4 H4 H 0 1 N N N 10.416 26.127 5.090 -5.237 -0.504 0.124 H4 G40 56 G40 H5 H5 H 0 1 N N N 8.292 24.812 6.725 -6.984 1.794 -0.322 H5 G40 57 G40 H71C H71C H 0 0 N N N 7.829 26.700 9.853 -7.499 -1.515 -1.924 H71C G40 58 G40 H72C H72C H 0 0 N N N 7.269 27.580 8.390 -6.885 -1.039 -3.526 H72C G40 59 G40 H73C H73C H 0 0 N N N 6.950 25.820 8.557 -5.760 -1.216 -2.158 H73C G40 60 G40 H81C H81C H 0 0 N N N 10.031 27.894 9.148 -8.518 2.053 -2.257 H81C G40 61 G40 H82C H82C H 0 0 N N N 10.795 27.476 7.577 -8.501 0.859 -3.577 H82C G40 62 G40 H83C H83C H 0 0 N N N 9.266 28.420 7.611 -9.112 0.399 -1.969 H83C G40 63 G40 H131 H131 H 0 0 N N N 9.987 24.393 8.346 -4.931 1.110 -2.539 H131 G40 64 G40 H132 H132 H 0 0 N N N 10.763 25.752 9.226 -6.056 1.287 -3.907 H132 G40 65 G40 H133 H133 H 0 0 N N N 9.210 25.069 9.817 -6.080 2.469 -2.576 H133 G40 66 G40 H91C H91C H 0 0 N N N 4.835 27.020 5.364 -10.036 -1.591 0.633 H91C G40 67 G40 H92C H92C H 0 0 N N N 6.048 27.833 4.318 -9.660 -0.608 2.069 H92C G40 68 G40 H93C H93C H 0 0 N N N 5.424 26.207 3.875 -10.994 -0.134 0.989 H93C G40 69 G40 H10 H10 H 0 1 N N N 6.584 25.361 5.912 -9.387 1.021 -0.222 H10 G40 70 G40 H17 H17 H 0 1 N N N 8.972 22.287 3.275 -2.667 -1.474 2.361 H17 G40 71 G40 H21 H21 H 0 1 N N N 10.750 26.117 2.050 -5.308 1.873 2.475 H21 G40 72 G40 H18 H18 H 0 1 N N N 6.709 23.095 2.495 -4.340 -2.834 3.550 H18 G40 73 G40 H19 H19 H 0 1 N N N 6.461 25.410 1.495 -6.499 -1.842 4.198 H19 G40 74 G40 H20 H20 H 0 1 N N N 8.482 26.919 1.272 -6.984 0.511 3.657 H20 G40 75 G40 H241 H241 H 0 0 N N N 13.747 25.131 6.505 -0.515 1.517 0.852 H241 G40 76 G40 H242 H242 H 0 0 N N N 13.285 23.483 7.147 -0.400 0.433 -0.555 H242 G40 77 G40 H251 H251 H 0 0 N N N 15.839 23.745 5.616 0.214 2.415 -1.972 H251 G40 78 G40 H252 H252 H 0 0 N N N 15.773 24.406 7.294 0.216 3.421 -0.503 H252 G40 79 G40 H271 H271 H 0 0 N N N 17.363 22.697 7.847 2.679 3.045 -2.157 H271 G40 80 G40 H272 H272 H 0 0 N N N 15.941 23.049 8.986 2.484 3.952 -0.638 H272 G40 81 G40 H43 H43 H 0 1 N N N 16.899 21.762 5.831 2.004 0.643 -2.105 H43 G40 82 G40 H29 H29 H 0 1 N N N 14.436 20.665 9.166 4.473 1.437 -2.424 H29 G40 83 G40 H33 H33 H 0 1 N N N 18.798 21.117 8.887 4.011 3.621 1.212 H33 G40 84 G40 H30 H30 H 0 1 N N N 14.725 18.460 10.339 6.736 0.756 -1.738 H30 G40 85 G40 H32 H32 H 0 1 N N N 19.101 18.882 10.084 6.268 2.941 1.918 H32 G40 86 G40 H41 H41 H 0 1 N N N 16.522 20.413 3.815 3.011 -1.592 -1.852 H41 G40 87 G40 H451 H451 H 0 0 N N N 15.990 18.097 1.513 0.075 -1.227 0.361 H451 G40 88 G40 H452 H452 H 0 0 N N N 17.274 18.909 2.471 -0.770 -2.695 -0.186 H452 G40 89 G40 H453 H453 H 0 0 N N N 16.680 17.285 2.959 0.695 -2.832 0.816 H453 G40 90 G40 H461 H461 H 0 0 N N N 14.313 20.749 2.941 0.998 -1.485 -3.233 H461 G40 91 G40 H462 H462 H 0 0 N N N 15.072 19.932 1.533 -0.591 -1.919 -2.560 H462 G40 92 G40 H463 H463 H 0 0 N N N 13.555 19.280 2.241 0.239 -0.448 -2.001 H463 G40 93 G40 H471 H471 H 0 0 N N N 14.274 17.038 3.177 1.738 -4.304 -0.912 H471 G40 94 G40 H472 H472 H 0 0 N N N 15.022 17.283 4.791 0.273 -4.167 -1.914 H472 G40 95 G40 H473 H473 H 0 0 N N N 13.526 18.174 4.349 1.862 -3.747 -2.598 H473 G40 96 G40 H361 H361 H 0 0 N N N 20.380 17.598 5.768 4.595 -6.138 -0.621 H361 G40 97 G40 H362 H362 H 0 0 N N N 20.412 18.473 7.336 6.032 -5.099 -0.774 H362 G40 98 G40 H363 H363 H 0 0 N N N 20.009 16.723 7.292 5.754 -6.019 0.725 H363 G40 99 G40 H40 H40 H 0 1 N N N 16.315 18.227 6.024 3.111 -2.324 0.973 H40 G40 100 G40 H55 H55 H 0 1 N N N 14.931 16.504 10.809 8.546 0.220 -1.175 H55 G40 101 G40 H58 H58 H 0 1 N N N 18.799 14.880 12.739 10.401 1.533 2.865 H58 G40 102 G40 H57 H57 H 0 1 N N N 19.184 17.202 11.612 8.059 2.411 2.477 H57 G40 103 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal G40 C1 C2 SING N N 1 G40 C1 C15 SING N N 2 G40 C1 O22 SING N N 3 G40 C1 C23 SING N N 4 G40 C2 O3 DOUB N N 5 G40 C2 N4 SING N N 6 G40 N4 C5 SING N N 7 G40 C5 C6 SING N N 8 G40 C5 C11 SING N N 9 G40 C6 C7 SING N N 10 G40 C6 C8 SING N N 11 G40 C6 C13 SING N N 12 G40 C9 N10 SING N N 13 G40 N10 C11 SING N N 14 G40 C11 O12 DOUB N N 15 G40 C15 C16 SING N N 16 G40 C16 C17 SING Y N 17 G40 C16 C21 DOUB Y N 18 G40 C17 C18 DOUB Y N 19 G40 C18 C19 SING Y N 20 G40 C19 C20 DOUB Y N 21 G40 C20 C21 SING Y N 22 G40 C23 C24 SING N N 23 G40 C24 C25 SING N N 24 G40 C25 N26 SING N N 25 G40 N26 C27 SING N N 26 G40 N26 N43 SING N N 27 G40 C27 C28 SING N N 28 G40 C28 C29 SING Y N 29 G40 C28 C33 DOUB Y N 30 G40 C29 C30 DOUB Y N 31 G40 C30 C31 SING Y N 32 G40 C31 C32 DOUB Y N 33 G40 C31 C56 SING Y N 34 G40 C32 C33 SING Y N 35 G40 C35 C41 SING N N 36 G40 C35 C45 SING N N 37 G40 C35 C46 SING N N 38 G40 C35 C47 SING N N 39 G40 C36 O37 SING N N 40 G40 O37 C38 SING N N 41 G40 C38 O39 DOUB N N 42 G40 C38 N40 SING N N 43 G40 N40 C41 SING N N 44 G40 C41 C42 SING N N 45 G40 C42 N43 SING N N 46 G40 C42 O44 DOUB N N 47 G40 S54 C55 SING Y N 48 G40 S54 C58 SING Y N 49 G40 C55 C56 DOUB Y N 50 G40 C56 C57 SING Y N 51 G40 C57 C58 DOUB Y N 52 G40 C15 H151 SING N N 53 G40 C15 H152 SING N N 54 G40 O22 H22 SING N N 55 G40 C23 H231 SING N N 56 G40 C23 H232 SING N N 57 G40 N4 H4 SING N N 58 G40 C5 H5 SING N N 59 G40 C7 H71C SING N N 60 G40 C7 H72C SING N N 61 G40 C7 H73C SING N N 62 G40 C8 H81C SING N N 63 G40 C8 H82C SING N N 64 G40 C8 H83C SING N N 65 G40 C13 H131 SING N N 66 G40 C13 H132 SING N N 67 G40 C13 H133 SING N N 68 G40 C9 H91C SING N N 69 G40 C9 H92C SING N N 70 G40 C9 H93C SING N N 71 G40 N10 H10 SING N N 72 G40 C17 H17 SING N N 73 G40 C21 H21 SING N N 74 G40 C18 H18 SING N N 75 G40 C19 H19 SING N N 76 G40 C20 H20 SING N N 77 G40 C24 H241 SING N N 78 G40 C24 H242 SING N N 79 G40 C25 H251 SING N N 80 G40 C25 H252 SING N N 81 G40 C27 H271 SING N N 82 G40 C27 H272 SING N N 83 G40 N43 H43 SING N N 84 G40 C29 H29 SING N N 85 G40 C33 H33 SING N N 86 G40 C30 H30 SING N N 87 G40 C32 H32 SING N N 88 G40 C41 H41 SING N N 89 G40 C45 H451 SING N N 90 G40 C45 H452 SING N N 91 G40 C45 H453 SING N N 92 G40 C46 H461 SING N N 93 G40 C46 H462 SING N N 94 G40 C46 H463 SING N N 95 G40 C47 H471 SING N N 96 G40 C47 H472 SING N N 97 G40 C47 H473 SING N N 98 G40 C36 H361 SING N N 99 G40 C36 H362 SING N N 100 G40 C36 H363 SING N N 101 G40 N40 H40 SING N N 102 G40 C55 H55 SING N N 103 G40 C58 H58 SING N N 104 G40 C57 H57 SING N N 105 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor G40 SMILES_CANONICAL CACTVS 3.352 "CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C" G40 SMILES CACTVS 3.352 "CNC(=O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C" G40 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)(C)[C@@H](C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c2ccsc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O" G40 SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)(C)C(C(=O)NC)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccsc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O" G40 InChI InChI 1.03 ;InChI=1S/C38H53N5O6S/c1-36(2,3)30(32(44)39-7)40-34(46)38(48,23-26-13-10-9-11-14-26)20-12-21-43(42-33(45)31(37(4,5)6)41-35(47)49-8)24-27-15-17-28(18-16-27)29-19-22-50-25-29/h9-11,13-19,22,25,30-31,48H,12,20-21,23-24H2,1-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t30-,31-,38-/m1/s1 ; G40 InChIKey InChI 1.03 XNAIGGHDLWCRFU-SQQFMCCZSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier G40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G40 "Create component" 2010-11-17 EBI G40 "Modify aromatic_flag" 2011-06-04 RCSB G40 "Modify descriptor" 2011-06-04 RCSB #